(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C12H15FN4S — CID 113431756

IUPAC(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1cc(Sc2ncnn2C)c([C@H](C)N)cc1F
InChIInChI=1S/C12H15FN4S/c1-7-4-11(9(8(2)14)5-10(7)13)18-12-15-6-16-17(12)3/h4-6,8H,14H2,1-3H3/t8-/m0/s1
InChIKeyUYNYRWLELOSQEO-QMMMGPOBSA-N
MW266.34 g/mol
LogP2.43
Rot. Bonds3

About (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 113431756) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID113431756
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1cc(Sc2ncnn2C)c([C@H](C)N)cc1F
InChIInChI=1S/C12H15FN4S/c1-7-4-11(9(8(2)14)5-10(7)13)18-12-15-6-16-17(12)3/h4-6,8H,14H2,1-3H3/t8-/m0/s1
InChIKeyUYNYRWLELOSQEO-QMMMGPOBSA-N
XLogP2.43
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 113431756) is (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is Cc1cc(Sc2ncnn2C)c([C@H](C)N)cc1F.
What is the InChIKey of (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is UYNYRWLELOSQEO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-7-4-11(9(8(2)14)5-10(7)13)18-12-15-6-16-17(12)3/h4-6,8H,14H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 266.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 113431756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).